SrHfP2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201063 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

SrHfP2

MP-ID

mp-3201063

Elements

Sites

Density

6.0074

g/cm³

Volume

90.68

Å³

Cell a

7.2288

Cell b

7.2288

Cell c

7.2288

α Angle

31.34

β Angle

31.34

γ Angle

31.34

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.89	6.8683	28.6	(1,1,1)
25.95	3.4342	23.2	(2,2,2)
26.72	3.3368	3.2	(0,1,0)
26.72	3.3368	6.5	(1,0,0)
27.77	3.2128	54.6	(1,1,0)
31.65	2.8268	100.0	(2,1,1)
34.30	2.6141	1.9	(2,1,2)
40.64	2.2202	2.5	(2,3,2)
40.64	2.2202	4.9	(3,2,2)
44.20	2.0489	12.2	(3,3,2)
44.20	2.0489	24.4	(3,2,3)
46.52	1.9523	11.5	(0,1,-1)
46.52	1.9523	11.5	(1,-1,0)
46.52	1.9523	11.5	(1,0,-1)
48.48	1.8779	1.1	(1,2,0)
48.48	1.8779	3.2	(2,0,1)
48.48	1.8779	2.1	(2,1,0)
51.97	1.7596	4.1	(3,4,3)
51.97	1.7596	8.3	(4,3,3)
53.36	1.7171	6.3	(4,4,4)
54.03	1.6972	3.3	(2,3,1)
54.03	1.6972	13.0	(3,2,1)
54.03	1.6972	3.3	(1,2,3)
55.04	1.6684	2.9	(0,2,0)

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Energy Properties

Formation Energy/atom

-1.37576

eV/atom

Energy/atom

-20.95107

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9511

eV/atom

Volume/atom

22.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5467

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.985

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (1)

aaahadhv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201063

Reference Citation

The crystal structure and related material properties of SrHfP2 were obtained from the Materials Project database (MP-ID: mp-3201063, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_SrHfP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22880717
_cell_length_b   7.22880769
_cell_length_c   7.22880680
_cell_angle_alpha   31.33633667
_cell_angle_beta   31.33632979
_cell_angle_gamma   31.33633142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfP2
_chemical_formula_sum   'Sr1 Hf1 P2'
_cell_volume   90.68037134
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Hf  Hf1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.23580658  0.23580658  0.23580658  1.0
  P  P3  1  0.76419342  0.76419342  0.76419342  1.0

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